3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal

C10H8FIO3 — CID 88989326

IUPAC3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal
SMILESCOc1cc(F)c(C(=O)CC=O)cc1I
InChIInChI=1S/C10H8FIO3/c1-15-10-5-7(11)6(4-8(10)12)9(14)2-3-13/h3-5H,2H2,1H3
InChIKeyYXAGHYONWLVBDB-UHFFFAOYSA-N
MW322.07 g/mol
LogP2.21
Rot. Bonds4

About 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal

3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal (PubChem CID 88989326) has the molecular formula C10H8FIO3 and a molecular weight of 322.07 g/mol. Its IUPAC name is 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal
PubChem CID88989326
Molecular FormulaC10H8FIO3
Molecular Weight322.07 g/mol
Exact Mass321.95
IUPAC Name3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal
SMILESCOc1cc(F)c(C(=O)CC=O)cc1I
InChIInChI=1S/C10H8FIO3/c1-15-10-5-7(11)6(4-8(10)12)9(14)2-3-13/h3-5H,2H2,1H3
InChIKeyYXAGHYONWLVBDB-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.07
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid
CID 160501658
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
CID 98700584
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
2-amino-1-(5-chloro-2-fluoro-4-methoxyphenyl)ethanone
CID 84683219
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile
CID 116862131
methyl 2-fluoro-5-iodo-4-(methoxymethoxy)benzoate
CID 141498075
1-(2-fluoro-5-iodo-4-methoxyphenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]prop-2-en-1-one
CID 173476314
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
CID 171018288
3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
CID 91299135

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal?
The IUPAC name of 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal (CID 88989326) is 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal?
The canonical SMILES for 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal is COc1cc(F)c(C(=O)CC=O)cc1I.
What is the InChIKey of 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal?
The InChIKey is YXAGHYONWLVBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FIO3/c1-15-10-5-7(11)6(4-8(10)12)9(14)2-3-13/h3-5H,2H2,1H3.
What are the key properties of 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal?
3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal has a molecular weight of 322.07 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal is sourced from PubChem (CID 88989326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).